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AcLa4SmDy2

Alexandria ALEX

Alex-ID: agm004771335 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa4SmDy2
Alex-ID
agm004771335
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.24
ų
Cell a
5.2607
Å
Cell b
6.4072
Å
Cell c
9.8281
Å
α angle
89.31
°
β angle
74.48
°
γ angle
65.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4SmDy2
Ac
1.00 · 12.5%
La
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-37.4904
eV
Raw total energy
-37.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
14.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La5Sm Ac LaDy4 LaSm

Computed at

2022-07-16 18:20:32.831644

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004771335).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004771335
data_agm004771335
_cell_length_a     5.26066
_cell_length_b     6.40721
_cell_length_c     9.82806
_cell_angle_alpha  89.30526
_cell_angle_beta   74.47643
_cell_angle_gamma  65.76205
_cell_volume       289.23859
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  La1 La 0.12336 0.12364 0.62964 1.00000
  La2 La 0.37409 0.37453 0.87728 1.00000
  La3 La 0.87664 0.87636 0.37036 1.00000
  La4 La 0.62591 0.62547 0.12272 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.74452 0.75605 0.75491 1.00000
  Dy2 Dy 0.25548 0.24395 0.24509 1.00000
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